REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2rk9_1_A DATA FIRST_RESID 4 DATA SEQUENCE TLRVVPELYC FDINVSQSFF VDVLGFEVKY ERPDEEFVYL TLDGVDVXLE DATA SEQUENCE GIXXXXXXXX XXXLEFPLGS GVNFQWDVID IEPLYQRVNE SAADSIYLAL DATA SEQUENCE ESKSYXXXXX IATQKQFXVQ TPDGYLFRFC QD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.701 174.700 0.001 0.000 1.109 4 T CA 0.000 62.103 62.100 0.005 0.000 1.349 4 T CB 0.000 68.876 68.868 0.014 0.000 0.612 5 L N 2.663 123.882 121.223 -0.006 0.000 2.380 5 L HA 0.687 5.027 4.340 0.001 0.000 0.273 5 L C 0.388 177.205 176.870 -0.089 0.000 1.138 5 L CA -0.482 54.344 54.840 -0.023 0.000 0.832 5 L CB 0.451 42.508 42.059 -0.002 0.000 1.124 5 L HN 0.154 nan 8.230 nan 0.000 0.454 6 R N 2.027 122.449 120.500 -0.129 0.000 2.781 6 R HA 0.584 4.925 4.340 0.001 0.000 0.269 6 R C -1.494 174.622 176.300 -0.306 0.000 1.025 6 R CA -0.822 55.160 56.100 -0.197 0.000 0.914 6 R CB 2.207 32.455 30.300 -0.087 0.000 1.236 6 R HN 0.324 nan 8.270 nan 0.000 0.465 7 V N 1.283 120.984 119.914 -0.354 0.000 2.448 7 V HA 0.514 4.635 4.120 0.001 0.000 0.295 7 V C -1.038 175.005 176.094 -0.085 0.000 1.025 7 V CA -0.556 61.566 62.300 -0.297 0.000 0.859 7 V CB 1.748 33.293 31.823 -0.464 0.000 0.988 7 V HN 0.420 nan 8.190 nan 0.000 0.431 8 V N 9.164 129.076 119.914 -0.003 0.000 2.350 8 V HA 0.443 4.564 4.120 0.001 0.000 0.285 8 V C -2.358 173.720 176.094 -0.027 0.000 1.014 8 V CA -1.785 60.505 62.300 -0.016 0.000 0.831 8 V CB 1.644 33.474 31.823 0.012 0.000 1.000 8 V HN 0.827 nan 8.190 nan 0.000 0.433 9 P HA 0.215 nan 4.420 nan 0.000 0.271 9 P C -0.603 176.554 177.300 -0.238 0.000 1.216 9 P CA -0.101 62.907 63.100 -0.153 0.000 0.776 9 P CB 0.689 32.313 31.700 -0.127 0.000 0.881 10 E N 3.527 123.558 120.200 -0.282 0.000 2.129 10 E HA 0.363 4.713 4.350 0.001 0.000 0.268 10 E C -1.287 175.097 176.600 -0.359 0.000 0.900 10 E CA -0.538 55.679 56.400 -0.304 0.000 0.755 10 E CB 0.341 29.916 29.700 -0.208 0.000 1.117 10 E HN 0.338 nan 8.360 nan 0.000 0.410 11 L N 4.873 125.853 121.223 -0.405 0.000 2.296 11 L HA 0.406 4.747 4.340 0.001 0.000 0.286 11 L C -0.706 175.921 176.870 -0.406 0.000 1.023 11 L CA -1.087 53.552 54.840 -0.334 0.000 0.812 11 L CB 0.828 42.721 42.059 -0.276 0.000 1.223 11 L HN 0.608 nan 8.230 nan 0.000 0.421 12 Y N 1.465 121.614 120.300 -0.251 0.000 2.319 12 Y HA 0.266 4.817 4.550 0.001 0.000 0.328 12 Y C 0.297 175.998 175.900 -0.330 0.000 1.133 12 Y CA -0.034 57.909 58.100 -0.261 0.000 1.265 12 Y CB 1.219 39.523 38.460 -0.260 0.000 1.218 12 Y HN 0.534 nan 8.280 nan 0.000 0.508 13 C N 4.204 123.391 119.300 -0.189 0.000 2.507 13 C HA 0.296 4.757 4.460 0.001 0.000 0.319 13 C C 1.111 175.995 174.990 -0.177 0.000 1.208 13 C CA -1.059 57.837 59.018 -0.203 0.000 1.619 13 C CB 0.371 28.037 27.740 -0.123 0.000 2.230 13 C HN 0.900 nan 8.230 nan 0.000 0.492 14 F N 0.483 120.435 119.950 0.002 0.000 2.113 14 F HA -0.002 4.526 4.527 0.001 0.000 0.297 14 F C 1.502 177.302 175.800 -0.000 0.000 1.103 14 F CA 1.453 59.454 58.000 0.002 0.000 1.248 14 F CB 0.090 39.083 39.000 -0.012 0.000 0.999 14 F HN 0.517 nan 8.300 nan 0.000 0.475 15 D N -0.024 120.485 120.400 0.182 0.000 2.408 15 D HA 0.117 4.757 4.640 0.001 0.000 0.261 15 D C 1.103 177.433 176.300 0.050 0.000 1.190 15 D CA -0.166 53.892 54.000 0.097 0.000 0.910 15 D CB 0.850 41.700 40.800 0.084 0.000 1.097 15 D HN 0.038 nan 8.370 nan 0.000 0.522 16 I N 4.005 124.588 120.570 0.022 0.000 2.194 16 I HA -0.278 3.892 4.170 0.001 0.000 0.246 16 I C 1.610 177.724 176.117 -0.006 0.000 1.093 16 I CA 1.518 62.808 61.300 -0.016 0.000 1.355 16 I CB -0.057 37.924 38.000 -0.031 0.000 1.046 16 I HN 0.340 nan 8.210 nan 0.000 0.413 17 N N -0.125 118.582 118.700 0.013 0.000 2.244 17 N HA -0.096 4.644 4.740 0.001 0.000 0.183 17 N C 1.966 177.500 175.510 0.040 0.000 1.016 17 N CA 1.485 54.547 53.050 0.020 0.000 0.866 17 N CB -0.313 38.187 38.487 0.022 0.000 0.980 17 N HN 0.303 nan 8.380 nan 0.000 0.430 18 V N 0.902 120.844 119.914 0.047 0.000 2.358 18 V HA -0.142 3.978 4.120 0.001 0.000 0.246 18 V C 2.167 178.321 176.094 0.100 0.000 1.047 18 V CA 1.448 63.787 62.300 0.065 0.000 1.035 18 V CB -0.467 31.385 31.823 0.050 0.000 0.658 18 V HN 0.258 nan 8.190 nan 0.000 0.452 19 S N -0.812 114.938 115.700 0.084 0.000 2.371 19 S HA -0.251 4.220 4.470 0.001 0.000 0.224 19 S C 1.957 176.683 174.600 0.210 0.000 1.029 19 S CA 1.580 59.864 58.200 0.140 0.000 0.978 19 S CB -0.290 62.943 63.200 0.054 0.000 0.833 19 S HN 0.664 nan 8.310 nan 0.000 0.466 20 Q N 1.198 121.042 119.800 0.073 0.000 2.084 20 Q HA -0.103 4.238 4.340 0.001 0.000 0.202 20 Q C 2.013 178.075 176.000 0.104 0.000 0.978 20 Q CA 1.589 57.415 55.803 0.038 0.000 0.844 20 Q CB -0.156 28.566 28.738 -0.027 0.000 0.898 20 Q HN 0.444 nan 8.270 nan 0.000 0.426 21 S N 0.200 115.961 115.700 0.100 0.000 2.382 21 S HA -0.141 4.329 4.470 0.001 0.000 0.228 21 S C 1.396 176.054 174.600 0.097 0.000 1.027 21 S CA 1.103 59.353 58.200 0.084 0.000 0.991 21 S CB -0.432 62.812 63.200 0.073 0.000 0.823 21 S HN 0.446 nan 8.310 nan 0.000 0.469 22 F N 1.473 121.424 119.950 0.002 0.000 2.075 22 F HA -0.089 4.439 4.527 0.001 0.000 0.297 22 F C 1.791 177.511 175.800 -0.132 0.000 1.113 22 F CA 1.310 59.265 58.000 -0.076 0.000 1.218 22 F CB -0.486 38.441 39.000 -0.121 0.000 0.984 22 F HN 0.125 nan 8.300 nan 0.000 0.472 23 F N -0.444 119.479 119.950 -0.044 0.000 2.134 23 F HA -0.218 4.310 4.527 0.001 0.000 0.299 23 F C 2.269 177.987 175.800 -0.138 0.000 1.097 23 F CA 1.669 59.504 58.000 -0.276 0.000 1.264 23 F CB -0.837 37.901 39.000 -0.435 0.000 1.001 23 F HN -0.194 nan 8.300 nan 0.000 0.479 24 V N -0.448 119.535 119.914 0.115 0.000 2.273 24 V HA -0.205 3.916 4.120 0.001 0.000 0.242 24 V C 1.895 178.003 176.094 0.023 0.000 1.035 24 V CA 1.904 64.262 62.300 0.097 0.000 1.013 24 V CB -0.488 31.375 31.823 0.068 0.000 0.652 24 V HN 0.197 nan 8.190 nan 0.000 0.452 25 D N 0.113 120.497 120.400 -0.027 0.000 2.103 25 D HA -0.091 4.550 4.640 0.001 0.000 0.199 25 D C 2.137 178.354 176.300 -0.137 0.000 0.978 25 D CA 1.279 55.242 54.000 -0.062 0.000 0.829 25 D CB -0.148 40.624 40.800 -0.048 0.000 0.981 25 D HN 0.314 nan 8.370 nan 0.000 0.464 26 V N 0.970 120.713 119.914 -0.284 0.000 2.331 26 V HA -0.084 4.036 4.120 0.001 0.000 0.242 26 V C 2.458 178.337 176.094 -0.358 0.000 1.034 26 V CA 0.937 62.976 62.300 -0.436 0.000 1.027 26 V CB -0.302 30.947 31.823 -0.958 0.000 0.667 26 V HN 0.114 nan 8.190 nan 0.000 0.457 27 L N 0.378 121.386 121.223 -0.357 0.000 2.509 27 L HA 0.315 4.656 4.340 0.001 0.000 0.222 27 L C 1.722 178.666 176.870 0.125 0.000 1.123 27 L CA 0.878 55.660 54.840 -0.097 0.000 0.856 27 L CB -0.488 41.527 42.059 -0.074 0.000 0.985 27 L HN 0.587 nan 8.230 nan 0.000 0.456 28 G N 0.115 108.970 108.800 0.092 0.000 2.147 28 G HA2 -0.301 3.660 3.960 0.001 0.000 0.244 28 G HA3 -0.301 3.660 3.960 0.001 0.000 0.244 28 G C 0.188 175.185 174.900 0.162 0.000 1.005 28 G CA -0.315 44.839 45.100 0.090 0.000 0.713 28 G HN 0.209 nan 8.290 nan 0.000 0.515 29 F N 0.422 120.376 119.950 0.007 0.000 2.444 29 F HA 0.475 5.002 4.527 0.001 0.000 0.331 29 F C 1.039 176.844 175.800 0.009 0.000 1.167 29 F CA 0.194 58.214 58.000 0.033 0.000 1.262 29 F CB 0.708 39.774 39.000 0.111 0.000 1.196 29 F HN 0.207 nan 8.300 nan 0.000 0.583 30 E N 0.964 121.255 120.200 0.152 0.000 2.183 30 E HA 0.418 4.769 4.350 0.001 0.000 0.271 30 E C -1.534 175.113 176.600 0.078 0.000 0.919 30 E CA -0.816 55.636 56.400 0.085 0.000 0.781 30 E CB 1.691 31.414 29.700 0.038 0.000 1.140 30 E HN 0.331 nan 8.360 nan 0.000 0.402 31 V N 5.636 125.579 119.914 0.048 0.000 2.508 31 V HA 0.066 4.187 4.120 0.001 0.000 0.281 31 V C 0.952 177.073 176.094 0.046 0.000 1.041 31 V CA 0.149 62.457 62.300 0.013 0.000 1.016 31 V CB 1.064 32.885 31.823 -0.004 0.000 0.984 31 V HN 0.796 nan 8.190 nan 0.000 0.478 32 K N 4.077 124.515 120.400 0.063 0.000 2.128 32 K HA 0.176 4.497 4.320 0.001 0.000 0.202 32 K C -0.056 176.680 176.600 0.228 0.000 1.050 32 K CA 0.903 57.281 56.287 0.150 0.000 0.966 32 K CB 0.363 33.013 32.500 0.249 0.000 0.759 32 K HN 0.808 nan 8.250 nan 0.000 0.454 33 Y N -1.449 118.902 120.300 0.084 0.000 2.779 33 Y HA 0.445 4.996 4.550 0.001 0.000 0.340 33 Y C -1.715 174.249 175.900 0.106 0.000 1.252 33 Y CA -1.436 56.701 58.100 0.061 0.000 1.072 33 Y CB 1.003 39.472 38.460 0.014 0.000 1.343 33 Y HN -0.163 nan 8.280 nan 0.000 0.450 34 E N 0.323 120.698 120.200 0.291 0.000 2.460 34 E HA 0.619 4.969 4.350 0.001 0.000 0.277 34 E C -1.633 175.147 176.600 0.301 0.000 1.010 34 E CA -1.479 55.061 56.400 0.232 0.000 0.838 34 E CB 2.629 32.388 29.700 0.099 0.000 1.448 34 E HN 0.595 nan 8.360 nan 0.000 0.462 35 R N 0.781 121.447 120.500 0.278 0.000 2.818 35 R HA 0.213 4.554 4.340 0.001 0.000 0.258 35 R C -2.367 174.015 176.300 0.136 0.000 1.797 35 R CA -1.378 54.821 56.100 0.166 0.000 1.532 35 R CB 1.194 31.554 30.300 0.101 0.000 1.413 35 R HN 0.244 nan 8.270 nan 0.000 0.622 36 P HA -0.282 nan 4.420 nan 0.000 0.217 36 P C 1.083 178.418 177.300 0.058 0.000 1.158 36 P CA 1.517 64.655 63.100 0.064 0.000 0.887 36 P CB 0.161 31.889 31.700 0.047 0.000 0.792 37 D N -0.134 120.297 120.400 0.052 0.000 2.309 37 D HA -0.201 4.440 4.640 0.001 0.000 0.212 37 D C 1.083 177.415 176.300 0.053 0.000 0.968 37 D CA 1.147 55.174 54.000 0.045 0.000 0.882 37 D CB -0.337 40.484 40.800 0.036 0.000 0.918 37 D HN 0.311 nan 8.370 nan 0.000 0.503 38 E N -0.006 120.236 120.200 0.071 0.000 2.481 38 E HA 0.047 4.397 4.350 0.001 0.000 0.198 38 E C -0.281 176.383 176.600 0.107 0.000 1.027 38 E CA -0.169 56.282 56.400 0.085 0.000 0.900 38 E CB 0.365 30.112 29.700 0.079 0.000 0.993 38 E HN 0.271 nan 8.360 nan 0.000 0.482 39 E N 0.001 120.256 120.200 0.091 0.000 2.476 39 E HA -0.247 4.104 4.350 0.001 0.000 0.251 39 E C -0.740 175.896 176.600 0.061 0.000 1.130 39 E CA 0.293 56.727 56.400 0.057 0.000 0.736 39 E CB -1.598 28.123 29.700 0.035 0.000 1.298 39 E HN 0.235 nan 8.360 nan 0.000 0.400 40 F N 0.384 120.297 119.950 -0.062 0.000 2.421 40 F HA 0.466 4.993 4.527 0.001 0.000 0.337 40 F C -0.250 175.483 175.800 -0.112 0.000 1.105 40 F CA -0.692 57.250 58.000 -0.097 0.000 1.049 40 F CB 1.200 40.166 39.000 -0.056 0.000 1.139 40 F HN -0.211 nan 8.300 nan 0.000 0.479 41 V N 6.767 126.139 119.914 -0.904 0.000 2.623 41 V HA 0.223 4.344 4.120 0.001 0.000 0.304 41 V C -1.518 174.001 176.094 -0.960 0.000 1.054 41 V CA -0.960 60.930 62.300 -0.683 0.000 0.882 41 V CB 1.439 33.005 31.823 -0.429 0.000 1.002 41 V HN 0.709 nan 8.190 nan 0.000 0.424 42 Y N 5.553 125.318 120.300 -0.891 0.000 2.353 42 Y HA 0.776 5.326 4.550 0.001 0.000 0.340 42 Y C -0.634 174.980 175.900 -0.476 0.000 0.972 42 Y CA -0.329 57.298 58.100 -0.789 0.000 1.157 42 Y CB 1.196 38.980 38.460 -1.127 0.000 1.157 42 Y HN 0.588 nan 8.280 nan 0.000 0.495 43 L N 4.112 125.032 121.223 -0.506 0.000 2.286 43 L HA 0.780 5.121 4.340 0.001 0.000 0.265 43 L C -0.192 176.627 176.870 -0.085 0.000 1.012 43 L CA -0.764 53.969 54.840 -0.179 0.000 0.818 43 L CB 2.380 44.361 42.059 -0.129 0.000 1.337 43 L HN 0.550 nan 8.230 nan 0.000 0.438 44 T N 0.747 115.346 114.554 0.075 0.000 2.889 44 T HA 0.645 4.995 4.350 0.001 0.000 0.315 44 T C -2.104 172.453 174.700 -0.237 0.000 1.291 44 T CA -0.345 61.741 62.100 -0.024 0.000 1.028 44 T CB 1.274 70.155 68.868 0.021 0.000 1.235 44 T HN 0.412 nan 8.240 nan 0.000 0.491 45 L N 4.270 125.218 121.223 -0.458 0.000 2.442 45 L HA 0.513 4.854 4.340 0.001 0.000 0.261 45 L C -0.228 176.451 176.870 -0.318 0.000 1.000 45 L CA 0.261 54.714 54.840 -0.645 0.000 0.882 45 L CB 0.632 41.927 42.059 -1.273 0.000 1.207 45 L HN 0.837 nan 8.230 nan 0.000 0.443 46 D N 4.158 124.440 120.400 -0.197 0.000 2.837 46 D HA -0.209 4.432 4.640 0.001 0.000 0.230 46 D C 1.055 177.304 176.300 -0.083 0.000 1.152 46 D CA 1.495 55.425 54.000 -0.118 0.000 0.736 46 D CB -0.905 39.826 40.800 -0.115 0.000 1.084 46 D HN 1.160 nan 8.370 nan 0.000 0.429 47 G N -2.211 106.548 108.800 -0.068 0.000 2.213 47 G HA2 -0.283 3.677 3.960 0.001 0.000 0.226 47 G HA3 -0.283 3.677 3.960 0.001 0.000 0.226 47 G C 0.297 175.181 174.900 -0.027 0.000 0.992 47 G CA 0.081 45.163 45.100 -0.029 0.000 0.632 47 G HN 0.546 nan 8.290 nan 0.000 0.511 48 V N 2.653 122.527 119.914 -0.066 0.000 2.383 48 V HA 0.523 4.644 4.120 0.001 0.000 0.275 48 V C -0.391 175.674 176.094 -0.048 0.000 1.036 48 V CA -0.773 61.496 62.300 -0.051 0.000 0.889 48 V CB 1.480 33.267 31.823 -0.061 0.000 0.985 48 V HN 0.271 nan 8.190 nan 0.000 0.459 49 D N 3.185 123.564 120.400 -0.034 0.000 2.217 49 D HA 0.732 5.372 4.640 0.001 0.000 0.248 49 D C -0.184 176.001 176.300 -0.193 0.000 1.008 49 D CA -0.160 53.766 54.000 -0.124 0.000 0.914 49 D CB 2.617 43.347 40.800 -0.118 0.000 1.182 49 D HN 0.370 nan 8.370 nan 0.000 0.451 53 E N 1.407 121.310 120.200 -0.496 0.000 2.244 53 E HA 0.599 4.950 4.350 0.001 0.000 0.260 53 E C -0.196 176.269 176.600 -0.225 0.000 0.884 53 E CA -0.235 55.948 56.400 -0.362 0.000 0.777 53 E CB 2.030 31.387 29.700 -0.572 0.000 1.197 53 E HN 0.652 nan 8.360 nan 0.000 0.416 54 G N 3.840 112.590 108.800 -0.084 0.000 2.569 54 G HA2 0.435 4.395 3.960 0.001 0.000 0.249 54 G HA3 0.435 4.395 3.960 0.001 0.000 0.249 54 G C -0.002 174.941 174.900 0.072 0.000 1.216 54 G CA -0.365 44.727 45.100 -0.013 0.000 0.845 54 G HN 0.581 nan 8.290 nan 0.000 0.568 68 E N 1.428 121.639 120.200 0.018 0.000 2.272 68 E HA 0.398 4.749 4.350 0.001 0.000 0.269 68 E C -1.133 175.489 176.600 0.036 0.000 0.877 68 E CA -0.919 55.507 56.400 0.043 0.000 0.755 68 E CB 3.246 32.970 29.700 0.040 0.000 1.192 68 E HN 0.221 nan 8.360 nan 0.000 0.422 69 F N 4.808 124.732 119.950 -0.043 0.000 2.572 69 F HA 0.149 4.676 4.527 0.001 0.000 0.370 69 F C -1.663 174.105 175.800 -0.053 0.000 1.103 69 F CA -0.949 57.013 58.000 -0.063 0.000 1.286 69 F CB 0.587 39.558 39.000 -0.048 0.000 1.105 69 F HN 0.251 nan 8.300 nan 0.000 0.583 70 P HA 0.308 nan 4.420 nan 0.000 0.288 70 P C -1.069 175.863 177.300 -0.612 0.000 1.267 70 P CA -0.443 61.918 63.100 -1.232 0.000 0.815 70 P CB 1.651 32.679 31.700 -1.120 0.000 0.989 71 L N 0.934 121.763 121.223 -0.657 0.000 2.456 71 L HA 0.439 4.780 4.340 0.001 0.000 0.257 71 L C 1.587 178.212 176.870 -0.407 0.000 1.162 71 L CA 0.145 54.706 54.840 -0.466 0.000 0.808 71 L CB 0.084 41.806 42.059 -0.562 0.000 1.136 71 L HN 0.819 nan 8.230 nan 0.000 0.466 72 G N 0.657 109.438 108.800 -0.032 0.000 2.160 72 G HA2 -0.286 3.675 3.960 0.001 0.000 0.251 72 G HA3 -0.286 3.675 3.960 0.001 0.000 0.251 72 G C 0.295 175.169 174.900 -0.044 0.000 1.008 72 G CA 0.294 45.476 45.100 0.137 0.000 0.724 72 G HN 0.821 nan 8.290 nan 0.000 0.514 73 S N -0.715 114.926 115.700 -0.098 0.000 2.558 73 S HA 0.451 4.921 4.470 0.001 0.000 0.293 73 S C 1.805 176.338 174.600 -0.111 0.000 1.292 73 S CA 1.182 59.308 58.200 -0.123 0.000 1.063 73 S CB 1.430 64.569 63.200 -0.101 0.000 0.831 73 S HN 2.307 nan 8.310 nan 0.000 0.499 74 G N 1.377 110.093 108.800 -0.139 0.000 2.225 74 G HA2 -0.233 3.728 3.960 0.001 0.000 0.254 74 G HA3 -0.233 3.728 3.960 0.001 0.000 0.254 74 G C 0.028 174.915 174.900 -0.022 0.000 0.988 74 G CA 0.002 45.051 45.100 -0.085 0.000 0.625 74 G HN 1.287 nan 8.290 nan 0.000 0.527 75 V N 0.903 120.725 119.914 -0.154 0.000 2.483 75 V HA 0.704 4.824 4.120 0.001 0.000 0.295 75 V C -0.042 175.803 176.094 -0.414 0.000 1.035 75 V CA -0.481 61.617 62.300 -0.336 0.000 0.896 75 V CB 1.795 33.300 31.823 -0.530 0.000 0.986 75 V HN 0.445 nan 8.190 nan 0.000 0.447 76 N N 3.132 121.566 118.700 -0.444 0.000 2.504 76 N HA 0.425 5.165 4.740 0.001 0.000 0.280 76 N C -1.313 173.930 175.510 -0.445 0.000 1.052 76 N CA -0.493 52.348 53.050 -0.348 0.000 0.887 76 N CB 0.935 39.371 38.487 -0.085 0.000 1.323 76 N HN 0.365 nan 8.380 nan 0.000 0.509 77 F N 1.889 121.639 119.950 -0.333 0.000 2.439 77 F HA 0.211 4.738 4.527 0.001 0.000 0.356 77 F C 1.246 176.951 175.800 -0.158 0.000 1.161 77 F CA -0.364 57.440 58.000 -0.328 0.000 1.151 77 F CB 0.593 39.160 39.000 -0.722 0.000 1.222 77 F HN 0.412 nan 8.300 nan 0.000 0.558 78 Q N 4.887 124.735 119.800 0.080 0.000 2.324 78 Q HA 0.006 4.347 4.340 0.001 0.000 0.257 78 Q C -1.074 175.049 176.000 0.205 0.000 1.080 78 Q CA -0.236 55.633 55.803 0.110 0.000 0.907 78 Q CB 0.472 29.268 28.738 0.098 0.000 1.274 78 Q HN 0.705 nan 8.270 nan 0.000 0.434 79 W N 5.992 127.305 121.300 0.021 0.000 2.318 79 W HA 0.263 4.924 4.660 0.001 0.000 0.315 79 W C -1.225 175.413 176.519 0.197 0.000 1.033 79 W CA -0.922 56.498 57.345 0.124 0.000 1.275 79 W CB 1.160 30.717 29.460 0.162 0.000 1.250 79 W HN 0.627 nan 8.180 nan 0.000 0.421 80 D N 4.240 124.760 120.400 0.199 0.000 2.425 80 D HA 0.174 4.814 4.640 0.001 0.000 0.247 80 D C 0.328 176.840 176.300 0.353 0.000 1.147 80 D CA 0.641 54.772 54.000 0.217 0.000 0.879 80 D CB 1.599 42.444 40.800 0.074 0.000 1.179 80 D HN 0.195 nan 8.370 nan 0.000 0.456 81 V N -0.258 119.854 119.914 0.331 0.000 3.102 81 V HA 0.500 4.621 4.120 0.001 0.000 0.312 81 V C 0.894 177.098 176.094 0.183 0.000 1.135 81 V CA -0.883 61.594 62.300 0.294 0.000 1.022 81 V CB 1.853 33.850 31.823 0.289 0.000 1.056 81 V HN 0.518 nan 8.190 nan 0.000 0.436 82 I N -1.500 119.156 120.570 0.143 0.000 3.941 82 I HA 0.420 4.591 4.170 0.001 0.000 0.321 82 I C 0.244 176.416 176.117 0.093 0.000 1.284 82 I CA 0.453 61.815 61.300 0.104 0.000 1.226 82 I CB 0.435 38.484 38.000 0.083 0.000 1.045 82 I HN 0.768 nan 8.210 nan 0.000 0.420 83 D N 1.370 121.829 120.400 0.099 0.000 2.513 83 D HA 0.116 4.757 4.640 0.001 0.000 0.295 83 D C 0.803 177.174 176.300 0.119 0.000 1.202 83 D CA -0.528 53.525 54.000 0.088 0.000 0.849 83 D CB 0.858 41.695 40.800 0.061 0.000 1.116 83 D HN 0.161 nan 8.370 nan 0.000 0.502 84 I N 0.972 121.632 120.570 0.150 0.000 2.208 84 I HA -0.234 3.937 4.170 0.001 0.000 0.245 84 I C 2.055 178.299 176.117 0.212 0.000 1.097 84 I CA 1.723 63.158 61.300 0.224 0.000 1.363 84 I CB 0.090 38.218 38.000 0.212 0.000 1.051 84 I HN 0.246 nan 8.210 nan 0.000 0.413 85 E N 0.534 120.811 120.200 0.129 0.000 2.046 85 E HA -0.108 4.243 4.350 0.001 0.000 0.190 85 E C -0.380 176.280 176.600 0.100 0.000 0.982 85 E CA 1.484 57.948 56.400 0.107 0.000 0.800 85 E CB -1.330 28.411 29.700 0.068 0.000 0.756 85 E HN 0.294 nan 8.360 nan 0.000 0.449 86 P HA -0.124 nan 4.420 nan 0.000 0.216 86 P C 1.450 178.767 177.300 0.028 0.000 1.150 86 P CA 0.973 64.096 63.100 0.038 0.000 0.837 86 P CB -0.063 31.656 31.700 0.031 0.000 0.786 87 L N -1.655 119.606 121.223 0.064 0.000 2.046 87 L HA -0.165 4.176 4.340 0.001 0.000 0.208 87 L C 2.330 179.230 176.870 0.050 0.000 1.077 87 L CA 1.798 56.670 54.840 0.054 0.000 0.747 87 L CB -1.544 40.560 42.059 0.076 0.000 0.896 87 L HN -0.089 nan 8.230 nan 0.000 0.432 88 Y N 0.313 120.524 120.300 -0.148 0.000 2.181 88 Y HA -0.272 4.279 4.550 0.001 0.000 0.288 88 Y C 2.579 178.292 175.900 -0.311 0.000 1.146 88 Y CA 2.151 59.913 58.100 -0.563 0.000 1.164 88 Y CB -0.280 37.818 38.460 -0.605 0.000 0.982 88 Y HN 0.395 nan 8.280 nan 0.000 0.515 89 Q N -0.520 119.182 119.800 -0.164 0.000 2.167 89 Q HA -0.183 4.157 4.340 0.001 0.000 0.202 89 Q C 2.408 178.303 176.000 -0.176 0.000 0.970 89 Q CA 1.264 56.953 55.803 -0.191 0.000 0.855 89 Q CB -0.191 28.504 28.738 -0.071 0.000 0.911 89 Q HN 0.443 nan 8.270 nan 0.000 0.438 90 R N 0.341 120.766 120.500 -0.125 0.000 2.075 90 R HA -0.114 4.226 4.340 0.001 0.000 0.232 90 R C 1.997 178.226 176.300 -0.119 0.000 1.126 90 R CA 1.153 57.194 56.100 -0.099 0.000 0.963 90 R CB 0.007 30.265 30.300 -0.070 0.000 0.858 90 R HN 0.090 nan 8.270 nan 0.000 0.435 91 V N 1.498 121.323 119.914 -0.148 0.000 2.453 91 V HA -0.182 3.939 4.120 0.001 0.000 0.247 91 V C 1.582 177.565 176.094 -0.186 0.000 1.048 91 V CA 1.996 64.223 62.300 -0.122 0.000 1.049 91 V CB -0.659 31.140 31.823 -0.040 0.000 0.672 91 V HN 0.421 nan 8.190 nan 0.000 0.457 92 N N 0.047 118.549 118.700 -0.330 0.000 2.244 92 N HA -0.152 4.589 4.740 0.001 0.000 0.183 92 N C 1.826 177.230 175.510 -0.177 0.000 1.016 92 N CA 1.177 54.041 53.050 -0.310 0.000 0.866 92 N CB -0.092 38.130 38.487 -0.442 0.000 0.980 92 N HN 0.559 nan 8.380 nan 0.000 0.430 93 E N -0.730 119.380 120.200 -0.150 0.000 2.216 93 E HA -0.042 4.309 4.350 0.001 0.000 0.192 93 E C 1.505 178.062 176.600 -0.072 0.000 0.988 93 E CA 1.064 57.405 56.400 -0.098 0.000 0.834 93 E CB 0.179 29.828 29.700 -0.085 0.000 0.772 93 E HN 0.444 nan 8.360 nan 0.000 0.479 94 S N -0.792 114.865 115.700 -0.071 0.000 2.527 94 S HA 0.349 4.820 4.470 0.001 0.000 0.227 94 S C 0.943 175.521 174.600 -0.036 0.000 1.059 94 S CA 0.017 58.188 58.200 -0.048 0.000 0.919 94 S CB 1.191 64.364 63.200 -0.045 0.000 0.805 94 S HN 0.112 nan 8.310 nan 0.000 0.500 95 A N 0.539 123.336 122.820 -0.038 0.000 3.399 95 A HA 0.836 5.157 4.320 0.001 0.000 0.262 95 A C 0.930 178.506 177.584 -0.013 0.000 1.145 95 A CA -0.005 52.024 52.037 -0.014 0.000 0.916 95 A CB -0.290 18.715 19.000 0.008 0.000 1.360 95 A HN 0.571 nan 8.150 nan 0.000 0.628 96 A N 0.289 123.086 122.820 -0.040 0.000 1.986 96 A HA -0.160 4.160 4.320 0.001 0.000 0.220 96 A C 1.435 179.022 177.584 0.004 0.000 1.171 96 A CA 1.981 53.988 52.037 -0.051 0.000 0.640 96 A CB -0.320 18.641 19.000 -0.066 0.000 0.811 96 A HN 0.619 nan 8.150 nan 0.000 0.451 97 D N -0.249 120.163 120.400 0.020 0.000 2.378 97 D HA -0.020 4.621 4.640 0.001 0.000 0.222 97 D C 1.332 177.686 176.300 0.090 0.000 0.980 97 D CA 0.963 54.991 54.000 0.047 0.000 0.907 97 D CB 0.039 40.859 40.800 0.034 0.000 0.899 97 D HN 0.398 nan 8.370 nan 0.000 0.527 98 S N 0.189 115.950 115.700 0.101 0.000 2.548 98 S HA 0.115 4.586 4.470 0.001 0.000 0.215 98 S C 1.071 175.808 174.600 0.228 0.000 0.976 98 S CA -0.212 58.080 58.200 0.155 0.000 0.908 98 S CB 0.642 63.920 63.200 0.131 0.000 0.781 98 S HN 0.213 nan 8.310 nan 0.000 0.519 99 I N 1.913 122.608 120.570 0.208 0.000 2.452 99 I HA 0.031 4.202 4.170 0.001 0.000 0.287 99 I C 0.981 177.281 176.117 0.304 0.000 1.079 99 I CA 0.076 61.553 61.300 0.296 0.000 1.387 99 I CB 0.550 38.678 38.000 0.213 0.000 1.404 99 I HN 0.192 nan 8.210 nan 0.000 0.522 100 Y N 7.665 128.107 120.300 0.236 0.000 2.389 100 Y HA 0.290 4.841 4.550 0.001 0.000 0.292 100 Y C 0.175 176.176 175.900 0.170 0.000 1.117 100 Y CA 0.440 58.646 58.100 0.177 0.000 1.195 100 Y CB 0.587 39.145 38.460 0.162 0.000 1.076 100 Y HN 0.463 nan 8.280 nan 0.000 0.548 101 L N 0.784 122.150 121.223 0.239 0.000 2.438 101 L HA 0.760 5.100 4.340 0.001 0.000 0.270 101 L C -0.539 176.488 176.870 0.262 0.000 0.972 101 L CA -0.780 54.148 54.840 0.146 0.000 0.831 101 L CB 1.326 43.501 42.059 0.193 0.000 1.273 101 L HN 0.093 nan 8.230 nan 0.000 0.405 102 A N 3.774 126.697 122.820 0.171 0.000 2.406 102 A HA 0.357 4.678 4.320 0.001 0.000 0.243 102 A C -0.246 177.371 177.584 0.054 0.000 1.082 102 A CA -0.345 51.799 52.037 0.179 0.000 0.786 102 A CB 0.138 19.207 19.000 0.115 0.000 1.029 102 A HN 0.837 nan 8.150 nan 0.000 0.495 103 L N 1.236 122.285 121.223 -0.290 0.000 2.525 103 L HA 0.275 4.616 4.340 0.001 0.000 0.278 103 L C 0.493 177.258 176.870 -0.175 0.000 1.218 103 L CA 1.174 55.747 54.840 -0.444 0.000 0.878 103 L CB -0.154 41.189 42.059 -1.193 0.000 1.127 103 L HN 0.875 nan 8.230 nan 0.000 0.492 104 E N 1.968 122.127 120.200 -0.069 0.000 2.433 104 E HA 0.546 4.897 4.350 0.001 0.000 0.278 104 E C -1.449 175.139 176.600 -0.021 0.000 0.976 104 E CA -0.966 55.412 56.400 -0.037 0.000 0.793 104 E CB 1.284 30.979 29.700 -0.009 0.000 1.311 104 E HN 0.400 nan 8.360 nan 0.000 0.460 105 S N 0.794 116.477 115.700 -0.029 0.000 2.520 105 S HA 0.258 4.728 4.470 0.001 0.000 0.324 105 S C -0.785 173.784 174.600 -0.052 0.000 1.069 105 S CA -0.701 57.483 58.200 -0.027 0.000 1.121 105 S CB 0.557 63.740 63.200 -0.028 0.000 0.971 105 S HN 0.397 nan 8.310 nan 0.000 0.463 106 K N 2.632 122.998 120.400 -0.057 0.000 2.234 106 K HA 0.507 4.828 4.320 0.001 0.000 0.277 106 K C -0.711 175.778 176.600 -0.186 0.000 1.038 106 K CA -0.205 56.005 56.287 -0.129 0.000 0.888 106 K CB 0.563 33.003 32.500 -0.101 0.000 1.091 106 K HN 0.504 nan 8.250 nan 0.000 0.467 107 S N 2.387 117.912 115.700 -0.292 0.000 2.599 107 S HA 0.577 5.048 4.470 0.001 0.000 0.294 107 S C -1.450 172.855 174.600 -0.492 0.000 1.094 107 S CA -0.643 57.396 58.200 -0.269 0.000 0.931 107 S CB 0.794 63.917 63.200 -0.128 0.000 1.093 107 S HN 0.490 nan 8.310 nan 0.000 0.488 115 A N 3.236 126.075 122.820 0.031 0.000 2.276 115 A HA 0.923 5.244 4.320 0.001 0.000 0.316 115 A C -0.385 177.221 177.584 0.036 0.000 1.229 115 A CA -0.312 51.748 52.037 0.038 0.000 0.851 115 A CB 0.623 19.654 19.000 0.053 0.000 1.165 115 A HN 0.621 nan 8.150 nan 0.000 0.513 116 T N 1.821 116.389 114.554 0.024 0.000 2.887 116 T HA 0.598 4.949 4.350 0.001 0.000 0.288 116 T C -0.673 174.045 174.700 0.030 0.000 1.021 116 T CA -0.425 61.681 62.100 0.010 0.000 1.000 116 T CB 1.530 70.396 68.868 -0.003 0.000 1.034 116 T HN 0.694 nan 8.240 nan 0.000 0.467 117 Q N 1.921 121.738 119.800 0.028 0.000 2.294 117 Q HA 0.344 4.684 4.340 0.001 0.000 0.264 117 Q C -1.222 174.808 176.000 0.050 0.000 0.992 117 Q CA -0.686 55.149 55.803 0.054 0.000 0.747 117 Q CB 1.044 29.828 28.738 0.078 0.000 1.262 117 Q HN 0.478 nan 8.270 nan 0.000 0.452 118 K N 2.993 123.431 120.400 0.064 0.000 2.218 118 K HA 0.270 4.591 4.320 0.001 0.000 0.276 118 K C -0.517 176.153 176.600 0.117 0.000 1.022 118 K CA -0.100 56.228 56.287 0.068 0.000 0.946 118 K CB 1.029 33.568 32.500 0.065 0.000 1.000 118 K HN 0.632 nan 8.250 nan 0.000 0.468 119 Q N 1.776 121.654 119.800 0.130 0.000 2.647 119 Q HA 0.502 4.843 4.340 0.001 0.000 0.283 119 Q C -1.297 174.862 176.000 0.266 0.000 0.943 119 Q CA -1.029 54.886 55.803 0.186 0.000 0.813 119 Q CB 1.242 30.057 28.738 0.128 0.000 1.477 119 Q HN 0.575 nan 8.270 nan 0.000 0.393 123 Q N 2.000 121.956 119.800 0.260 0.000 2.322 123 Q HA 0.671 5.011 4.340 0.001 0.000 0.265 123 Q C 0.038 176.161 176.000 0.206 0.000 0.985 123 Q CA -0.318 55.600 55.803 0.193 0.000 0.849 123 Q CB 1.992 30.824 28.738 0.157 0.000 1.274 123 Q HN 1.016 nan 8.270 nan 0.000 0.449 124 T N 0.759 115.446 114.554 0.223 0.000 2.788 124 T HA 0.305 4.656 4.350 0.001 0.000 0.287 124 T C -1.815 173.002 174.700 0.196 0.000 1.007 124 T CA -1.329 60.883 62.100 0.188 0.000 1.005 124 T CB 0.610 69.612 68.868 0.225 0.000 1.012 124 T HN 0.462 nan 8.240 nan 0.000 0.530 125 P HA -0.024 nan 4.420 nan 0.000 0.219 125 P C 0.880 178.336 177.300 0.261 0.000 1.146 125 P CA 0.901 64.108 63.100 0.179 0.000 0.808 125 P CB 0.046 31.812 31.700 0.110 0.000 0.779 126 D N -2.273 118.235 120.400 0.181 0.000 2.348 126 D HA 0.067 4.708 4.640 0.001 0.000 0.211 126 D C 1.612 177.744 176.300 -0.281 0.000 0.998 126 D CA 1.220 55.246 54.000 0.045 0.000 0.873 126 D CB 0.242 41.038 40.800 -0.006 0.000 0.925 126 D HN 0.204 nan 8.370 nan 0.000 0.524 127 G N 0.395 109.069 108.800 -0.210 0.000 2.231 127 G HA2 -0.235 3.726 3.960 0.001 0.000 0.206 127 G HA3 -0.235 3.726 3.960 0.001 0.000 0.206 127 G C -0.033 174.656 174.900 -0.350 0.000 0.996 127 G CA -0.545 44.218 45.100 -0.561 0.000 0.645 127 G HN 0.185 nan 8.290 nan 0.000 0.498 128 Y N 0.986 121.301 120.300 0.026 0.000 2.610 128 Y HA 0.514 5.065 4.550 0.001 0.000 0.332 128 Y C 1.246 177.246 175.900 0.168 0.000 1.201 128 Y CA -0.054 58.128 58.100 0.136 0.000 1.465 128 Y CB 0.450 39.122 38.460 0.352 0.000 1.283 128 Y HN 0.151 nan 8.280 nan 0.000 0.563 129 L N 4.600 125.937 121.223 0.190 0.000 2.296 129 L HA 0.460 4.800 4.340 0.001 0.000 0.286 129 L C -0.941 175.954 176.870 0.043 0.000 1.023 129 L CA -0.431 54.443 54.840 0.058 0.000 0.812 129 L CB 0.777 42.710 42.059 -0.209 0.000 1.223 129 L HN 0.485 nan 8.230 nan 0.000 0.421 130 F N 2.251 122.161 119.950 -0.065 0.000 2.482 130 F HA 0.483 5.011 4.527 0.001 0.000 0.331 130 F C 0.354 175.886 175.800 -0.448 0.000 1.115 130 F CA -0.625 57.201 58.000 -0.291 0.000 0.955 130 F CB 1.828 40.422 39.000 -0.678 0.000 1.136 130 F HN 0.374 nan 8.300 nan 0.000 0.452 131 R N 4.546 124.893 120.500 -0.254 0.000 2.287 131 R HA 0.372 4.712 4.340 0.001 0.000 0.316 131 R C -1.598 174.559 176.300 -0.238 0.000 1.050 131 R CA -0.561 55.427 56.100 -0.186 0.000 0.983 131 R CB 0.210 30.497 30.300 -0.023 0.000 1.140 131 R HN 0.440 nan 8.270 nan 0.000 0.528 132 F N 3.380 123.252 119.950 -0.131 0.000 2.467 132 F HA 0.233 4.760 4.527 0.001 0.000 0.362 132 F C 0.361 176.158 175.800 -0.005 0.000 1.090 132 F CA -0.128 57.814 58.000 -0.097 0.000 1.202 132 F CB 0.725 39.469 39.000 -0.427 0.000 1.113 132 F HN 0.379 nan 8.300 nan 0.000 0.541 133 C N 2.798 122.265 119.300 0.279 0.000 2.889 133 C HA 0.756 5.216 4.460 0.001 0.000 0.307 133 C C -0.554 174.562 174.990 0.209 0.000 1.251 133 C CA -0.972 58.171 59.018 0.208 0.000 1.593 133 C CB 1.877 29.717 27.740 0.167 0.000 2.104 133 C HN 0.774 nan 8.230 nan 0.000 0.476 134 Q N 1.105 121.002 119.800 0.162 0.000 2.313 134 Q HA 0.292 4.633 4.340 0.001 0.000 0.260 134 Q C -1.650 174.410 176.000 0.101 0.000 0.972 134 Q CA -0.264 55.620 55.803 0.135 0.000 0.886 134 Q CB 1.739 30.560 28.738 0.138 0.000 1.373 134 Q HN 0.787 nan 8.270 nan 0.000 0.416 135 D N 0.000 120.451 120.400 0.085 0.000 6.856 135 D HA 0.000 4.641 4.640 0.001 0.000 0.175 135 D CA 0.000 54.039 54.000 0.065 0.000 0.868 135 D CB 0.000 40.833 40.800 0.055 0.000 0.688 135 D HN 0.000 nan 8.370 nan 0.000 0.683